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L76

L76
Name:	1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine
Formula:	C26 H28 F7 N5 O2
SMILES:	Fc1ccc(cc1)C2N(CCOC2OC(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc4c(CN(C)C)nnn4
InChi:	InChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1
Definition date:	2018-07-20
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine

KFD

KFD
Name:	N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
Formula:	C29 H29 N7 O3
SMILES:	C1CCCCN1c4cc3oc(N2CCOCC2)nc3cc4NC(=O)c5nc(ccc5)c7cc6ccnc6nc7
InChi:	InChI=1S/C29H29N7O3/c37-28(22-6-4-5-21(32-22)20-15-19-7-8-30-27(19)31-18-20)33-23-16-24-26(17-25(23)35-9-2-1-3-10-35)39-29(34-24)36-11-13-38-14-12-36/h4-8,15-18H,1-3,9-14H2,(H,30,31)(H,33,37)
Definition date:	2018-11-30
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide

KGV

KGV
Name:	3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
Formula:	C19 H24 N7 O7 P
SMILES:	c1nc2c(c(n1)N)ncn2C4C(C(NC(=O)C(Cc3ccccc3)N)C(O4)COP(O)(O)=O)O
InChi:	InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12-,13-,15-,19-/m1/s1
Definition date:	2018-12-04
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)

HX3

HX3
Name:	(3,4-dichlorophenyl)hydrazine
Formula:	C6 H6 Cl2 N2
SMILES:	c1(Cl)c(Cl)ccc(c1)NN
InChi:	InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2
Definition date:	2018-02-06
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3,4-dichlorophenyl)hydrazine

9P6

9P6
Name:	2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
Formula:	C25 H32 N4 O3 S
SMILES:	COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
InChi:	InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)
Definition date:	2018-06-17
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide

9RQ

9RQ
Name:	[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
Formula:	C18 H17 O8 P S
SMILES:	C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
InChi:	InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1
Definition date:	2017-07-04
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid

SJ5

SJ5
Name:	(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid
Formula:	C6 H11 N O4
SMILES:	C1NCC(C(O)=O)C(C1O)O
InChi:	InChI=1S/C6H11NO4/c8-4-2-7-1-3(5(4)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m0/s1
Definition date:	2017-12-27
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid

969

969
Name:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
Formula:	C22 H18 O6
SMILES:	CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
InChi:	InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
Definition date:	2018-01-16
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione

A8F

A8F
Name:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
Formula:	C19 H23 Cl N2 O
SMILES:	O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
InChi:	InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
Definition date:	2018-10-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one

A8L

A8L
Name:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
Formula:	C19 H23 Cl N2 O2
SMILES:	c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
InChi:	InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
Definition date:	2018-10-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one

A9R

A9R
Name:	7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
Formula:	C17 H15 N5 O
SMILES:	n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4
InChi:	InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3
Definition date:	2018-10-28
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine

IU1

IU1
Name:	1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
Formula:	C18 H21 F N2 O
SMILES:	O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
InChi:	InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
Definition date:	2018-10-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one

C68

C68
Name:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
Formula:	C12 H19 N O8
SMILES:	CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Definition date:	2017-11-15
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid

C8B

C8B
Name:	(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
Formula:	C22 H22 N4 O5
SMILES:	CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O
InChi:	InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
Definition date:	2017-11-18
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione

C8H

C8H
Name:	(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
Formula:	C22 H22 N4 O4
SMILES:	CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
InChi:	InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1
Definition date:	2017-11-18
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

CQB

CQB
Name:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
Formula:	C12 H19 N O8
SMILES:	CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Definition date:	2017-12-01
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid

CQK

CQK
Name:	~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Formula:	C7 H6 N6 O2
SMILES:	ONC(=O)c1cc(ccn1)c2n[nH]nn2
InChi:	InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

CQT

CQT
Name:	~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Formula:	C14 H19 N7 O2
SMILES:	O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
InChi:	InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

CQZ

CQZ
Name:	2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
Formula:	C9 H12 N2 O3
SMILES:	OCCCNc1cc(ccn1)C(O)=O
InChi:	InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid

CTK

CTK
Name:	2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
Formula:	C9 H13 N3 O4 S
SMILES:	C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
InChi:	InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid

CVZ

CVZ
Name:	3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
Formula:	C33 H44 N6 O6
SMILES:	CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
InChi:	InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+
Definition date:	2017-12-09
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione

E9G

E9G
Name:	{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
Formula:	C10 H11 N O4
SMILES:	c1cccc(C(C)N(C(=O)C(O)=O)O)c1
InChi:	InChI=1S/C10H11NO4/c1-7(8-5-3-2-4-6-8)11(15)9(12)10(13)14/h2-7,15H,1H3,(H,13,14)/t7-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid

E9J

E9J
Name:	oxo{[(1S)-1-phenylethyl]amino}acetic acid
Formula:	C10 H11 N O3
SMILES:	C(C(NC(C)c1ccccc1)=O)(O)=O
InChi:	InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	oxo{[(1S)-1-phenylethyl]amino}acetic acid

PCZ

PCZ
Name:	(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H15 N5 O5 S2
SMILES:	O=CC(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C(=N/OC)c2csc(n2)N
InChi:	InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
Synonyms:	CEFOTAXIME PRODUCT, OPEN FORM
Definition date:	2004-12-16
Last modified:	2018-12-05
Identifier:	(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

DIH

DIH
Name:	7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Formula:	C12 H17 N4 O3
SMILES:	OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
InChi:	InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
Definition date:	2002-11-05
Last modified:	2018-12-05
Identifier:	7-[[(3~{R},4~{R})-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

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